(1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol

C15H18F3NOS — CID 70332690

IUPAC(1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol
SMILESC=CC/C(=C\CC(O)/C(C)=C/c1csc(C)n1)C(F)(F)F
InChIInChI=1S/C15H18F3NOS/c1-4-5-12(15(16,17)18)6-7-14(20)10(2)8-13-9-21-11(3)19-13/h4,6,8-9,14,20H,1,5,7H2,2-3H3/b10-8+,12-6+
InChIKeyXUFVPXSPBDXGJY-BZPRNSQYSA-N
MW317.38 g/mol
LogP4.67
Rot. Bonds6

About (1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol

(1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol (PubChem CID 70332690) has the molecular formula C15H18F3NOS and a molecular weight of 317.38 g/mol. Its IUPAC name is (1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol.

Molecular Properties

Compound Name(1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol
PubChem CID70332690
Molecular FormulaC15H18F3NOS
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name(1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol
SMILESC=CC/C(=C\CC(O)/C(C)=C/c1csc(C)n1)C(F)(F)F
InChIInChI=1S/C15H18F3NOS/c1-4-5-12(15(16,17)18)6-7-14(20)10(2)8-13-9-21-11(3)19-13/h4,6,8-9,14,20H,1,5,7H2,2-3H3/b10-8+,12-6+
InChIKeyXUFVPXSPBDXGJY-BZPRNSQYSA-N
XLogP4.67
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
The IUPAC name of (1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol (CID 70332690) is (1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol.
What is the SMILES notation for (1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
The canonical SMILES for (1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol is C=CC/C(=C\CC(O)/C(C)=C/c1csc(C)n1)C(F)(F)F.
What is the InChIKey of (1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
The InChIKey is XUFVPXSPBDXGJY-BZPRNSQYSA-N. The full InChI is InChI=1S/C15H18F3NOS/c1-4-5-12(15(16,17)18)6-7-14(20)10(2)8-13-9-21-11(3)19-13/h4,6,8-9,14,20H,1,5,7H2,2-3H3/b10-8+,12-6+.
What are the key properties of (1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
(1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol has a molecular weight of 317.38 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol is sourced from PubChem (CID 70332690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).